2-(4-bromo-3,5-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 290717
• Molecular Formular: C12H14BBrCl2O2
• Molecular Mass: 351.85936
• Monoisotopic Mass: 349.96472745
• SMILES: CC1(C)C(C)(C)OB(c2cc(Cl)c(Br)c(Cl)c2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)c(c(c1)Cl)Br
• InChI: InChI=1S/C12H14BBrCl2O2/c1-11(2)12(3,4)18-13(17-11)7-5-8(15)10(14)9(16)6-7/h5-6H,1-4H3
• InChIKey: UKPPGPXWYPWLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3,5-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-bromo-3,5-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Bromo-3,5-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 942069-45-6
• PubChem SID: 180676248
• PubChem CID: 53429084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7282
• LogD (pH = 7.4): 5.7282
• Log P: 5.7282
• Molar Refractivity: 72.9455 cm^3
• Polarizability: 30.65345 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%